N-[[4-[(7-amino-2-butyl-4-propan-2-yloxyimidazo[4,5-d]pyridazin-3-yl)methyl]phenyl]methyl]methanesulfonamide

C21H30N6O3S — CID 164855828

IUPACN-[[4-[(7-amino-2-butyl-4-propan-2-yloxyimidazo[4,5-d]pyridazin-3-yl)methyl]phenyl]methyl]methanesulfonamide
SMILESCCCCc1nc2c(N)nnc(OC(C)C)c2n1Cc1ccc(CNS(C)(=O)=O)cc1
InChIInChI=1S/C21H30N6O3S/c1-5-6-7-17-24-18-19(21(30-14(2)3)26-25-20(18)22)27(17)13-16-10-8-15(9-11-16)12-23-31(4,28)29/h8-11,14,23H,5-7,12-13H2,1-4H3,(H2,22,25)
InChIKeyXHCNSFFGZFIFBB-UHFFFAOYSA-N
MW446.58 g/mol
LogP2.64
Rot. Bonds10

About N-[[4-[(7-amino-2-butyl-4-propan-2-yloxyimidazo[4,5-d]pyridazin-3-yl)methyl]phenyl]methyl]methanesulfonamide

N-[[4-[(7-amino-2-butyl-4-propan-2-yloxyimidazo[4,5-d]pyridazin-3-yl)methyl]phenyl]methyl]methanesulfonamide (PubChem CID 164855828) has the molecular formula C21H30N6O3S and a molecular weight of 446.58 g/mol. Its IUPAC name is N-[[4-[(7-amino-2-butyl-4-propan-2-yloxyimidazo[4,5-d]pyridazin-3-yl)methyl]phenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[4-[(7-amino-2-butyl-4-propan-2-yloxyimidazo[4,5-d]pyridazin-3-yl)methyl]phenyl]methyl]methanesulfonamide
PubChem CID164855828
Molecular FormulaC21H30N6O3S
Molecular Weight446.58 g/mol
Exact Mass446.21
IUPAC NameN-[[4-[(7-amino-2-butyl-4-propan-2-yloxyimidazo[4,5-d]pyridazin-3-yl)methyl]phenyl]methyl]methanesulfonamide
SMILESCCCCc1nc2c(N)nnc(OC(C)C)c2n1Cc1ccc(CNS(C)(=O)=O)cc1
InChIInChI=1S/C21H30N6O3S/c1-5-6-7-17-24-18-19(21(30-14(2)3)26-25-20(18)22)27(17)13-16-10-8-15(9-11-16)12-23-31(4,28)29/h8-11,14,23H,5-7,12-13H2,1-4H3,(H2,22,25)
InChIKeyXHCNSFFGZFIFBB-UHFFFAOYSA-N
XLogP2.64
TPSA125.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[[4-[(7-amino-2-butyl-4-propan-2-yloxyimidazo[4,5-d]pyridazin-3-yl)methyl]phenyl]methyl]methanesulfonamide with MolForge

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Launch Full Analysis

Related Compounds

2-butyl-3-[[4-[[2-(2-methoxyethoxy)ethylamino]methyl]phenyl]methyl]-4-propan-2-yloxyimidazo[4,5-d]pyridazin-7-amine
CID 164855933
3-[[5-(aminomethyl)-2-pyridinyl]methyl]-2-butyl-4-propan-2-yloxyimidazo[4,5-d]pyridazin-7-amine
CID 164855777
2-butyl-3-[[3-[[(1,1-dioxothietan-3-yl)amino]methyl]phenyl]methyl]-4-propan-2-yloxyimidazo[4,5-d]pyridazin-7-amine
CID 164855834
2-butyl-1-[(4-methoxyphenyl)methyl]-7-(3-methylbutyl)imidazo[4,5-d]pyridazin-4-amine
CID 164855591
3-[[(1S,3R)-3-aminocyclohexyl]methyl]-2-butyl-4-propan-2-yloxyimidazo[4,5-d]pyridazin-7-amine
CID 164855642
3-[[(1S,3S)-3-aminocyclohexyl]methyl]-2-butyl-4-propan-2-yloxyimidazo[4,5-d]pyridazin-7-amine
CID 170781412
1-[[4-(2-aminoethyl)phenyl]methyl]-2-butyl-7-[(E)-3-methylbut-1-enyl]imidazo[4,5-d]pyridazin-4-amine
CID 171575321
2-butyl-1-[(4-methoxyphenyl)methyl]-7-prop-1-en-2-ylimidazo[4,5-d]pyridazin-4-amine
CID 164855663
2-butyl-4-N-(2-methoxyethyl)-3-[(4-methoxyphenyl)methyl]imidazo[4,5-d]pyridazine-4,7-diamine
CID 164855590
2-butyl-3-[(4-methoxyphenyl)methyl]-4-pyrrolidin-1-ylimidazo[4,5-d]pyridazin-7-amine
CID 164855822
2-butyl-3-[6-(oxan-4-ylamino)hexyl]-4-propan-2-yloxyimidazo[4,5-d]pyridazin-7-amine;dihydrochloride
CID 164855564
N-[(4-butylphenyl)methyl]methanesulfonamide
CID 22246914

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(7-amino-2-butyl-4-propan-2-yloxyimidazo[4,5-d]pyridazin-3-yl)methyl]phenyl]methyl]methanesulfonamide?
The IUPAC name of N-[[4-[(7-amino-2-butyl-4-propan-2-yloxyimidazo[4,5-d]pyridazin-3-yl)methyl]phenyl]methyl]methanesulfonamide (CID 164855828) is N-[[4-[(7-amino-2-butyl-4-propan-2-yloxyimidazo[4,5-d]pyridazin-3-yl)methyl]phenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[4-[(7-amino-2-butyl-4-propan-2-yloxyimidazo[4,5-d]pyridazin-3-yl)methyl]phenyl]methyl]methanesulfonamide?
The canonical SMILES for N-[[4-[(7-amino-2-butyl-4-propan-2-yloxyimidazo[4,5-d]pyridazin-3-yl)methyl]phenyl]methyl]methanesulfonamide is CCCCc1nc2c(N)nnc(OC(C)C)c2n1Cc1ccc(CNS(C)(=O)=O)cc1.
What is the InChIKey of N-[[4-[(7-amino-2-butyl-4-propan-2-yloxyimidazo[4,5-d]pyridazin-3-yl)methyl]phenyl]methyl]methanesulfonamide?
The InChIKey is XHCNSFFGZFIFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O3S/c1-5-6-7-17-24-18-19(21(30-14(2)3)26-25-20(18)22)27(17)13-16-10-8-15(9-11-16)12-23-31(4,28)29/h8-11,14,23H,5-7,12-13H2,1-4H3,(H2,22,25).
What are the key properties of N-[[4-[(7-amino-2-butyl-4-propan-2-yloxyimidazo[4,5-d]pyridazin-3-yl)methyl]phenyl]methyl]methanesulfonamide?
N-[[4-[(7-amino-2-butyl-4-propan-2-yloxyimidazo[4,5-d]pyridazin-3-yl)methyl]phenyl]methyl]methanesulfonamide has a molecular weight of 446.58 g/mol, XLogP of 2.64, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(7-amino-2-butyl-4-propan-2-yloxyimidazo[4,5-d]pyridazin-3-yl)methyl]phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 164855828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).